DFTB+ Release 20.1
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executables (x86_64/Linux) | Precompiled executables for x86_64 (64 bit) architecture with Linux operating system. Note: the executables only support OpenMP parallelism. Depending on your hardware, you may obtain substantial benefits from compiling with MPI parallelism. |
source | Source code of the software with regression tests |
Building DFTB+ from source
See the README.rst and the INSTALL.rst files for build instructions.
Most relevant changes since last release
Added
- Real time electronic and coupled electron-ion Ehrenfest dynamics
- Range separated excited state calculations for spin free singlet systems
- New algorithm for the ground state range-separated hamiltonian
- REKS (spin-Restricted Ensemble Kohn-Sham) calculations for ground and low-lying exited states
- Particle-particle random-phase approximation available for suitable excitation calculations
- Helical geometries supported for non-SCC calculations
- The DFT-D4 dispersion model
- Generalised Born (GB) and Analytical Linearised Poisson-Boltzmann (ALPB)
- Implicit solvation models for SCC calculations
- Non-polar solvent accessible surface area solvation model
- Support for meta-dynamics in MD via the Plumed library
- Option to set mass of atoms in the modes code input file (syntax matches existing DFTB+ feature)
- Use of processor groups with transport calculations, enabling better parallelism for systems that need k-points
- Reading of input coordinates in XYZ format and VASP POSCAR format
Changed
- New build system using CMake (the old makefile system has been retired)
- Input in GEN format now strictly follows the description in the manual
- Versioned format for transport contact shift files (backward compatible), also enables the Fermi energy to be read directly from the contact file.
- Removed residual XML input (leaving detailed.xml export, depreciating the undocumented <<! tag in HSD)
- Output of energies clarified (total energy when electron entropy is not available, Mermin free energy when it is and force related energy when the energy associated with Helmann-Feynman forces is available)
- API extended for MPI parallel calculations and interfaces added to obtain API version and DFTB+ release.
- Poisson solver available without libNEGF enabled compilation
- Parser input can now be set according to the code release version (20.1)
Fixed
- Correct update of block Mulliken population for onsite correction with range-separation hybrid DFTB.
- MD temperature profiles that do not start with an initial constant temperature
- Free energy for PEXSI calculations
- ELSI calculations for spin-orbit and onsite corrected corrections